CID 3681727

Ethyl 6-oxo-6-phenylhexanoate

Structural Information

Molecular Formula
C14H18O3
SMILES
CCOC(=O)CCCCC(=O)C1=CC=CC=C1
InChI
InChI=1S/C14H18O3/c1-2-17-14(16)11-7-6-10-13(15)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKey
ODRIXXZKVYCRTE-UHFFFAOYSA-N
Compound name
ethyl 6-oxo-6-phenylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

234.1256 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 155.0
[M+Na]+ 257.11482 160.3
[M-H]- 233.11832 157.8
[M+NH4]+ 252.15942 172.5
[M+K]+ 273.08876 158.4
[M+H-H2O]+ 217.12286 148.2
[M+HCOO]- 279.12380 177.0
[M+CH3COO]- 293.13945 191.7
[M+Na-2H]- 255.10027 158.0
[M]+ 234.12505 158.3
[M]- 234.12615 158.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe